7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one

C21H20O8 — CID 129060621

IUPAC7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one
SMILESO=c1c(-c2ccccc2)coc2cc(OC3OC(CO)CC(O)C3O)cc(O)c12
InChIInChI=1S/C21H20O8/c22-9-13-7-16(24)20(26)21(29-13)28-12-6-15(23)18-17(8-12)27-10-14(19(18)25)11-4-2-1-3-5-11/h1-6,8,10,13,16,20-24,26H,7,9H2
InChIKeyQQNLDIIBOPYGDW-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.37
Rot. Bonds4

About 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one

7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one (PubChem CID 129060621) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one.

Molecular Properties

Compound Name7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one
PubChem CID129060621
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one
SMILESO=c1c(-c2ccccc2)coc2cc(OC3OC(CO)CC(O)C3O)cc(O)c12
InChIInChI=1S/C21H20O8/c22-9-13-7-16(24)20(26)21(29-13)28-12-6-15(23)18-17(8-12)27-10-14(19(18)25)11-4-2-1-3-5-11/h1-6,8,10,13,16,20-24,26H,7,9H2
InChIKeyQQNLDIIBOPYGDW-UHFFFAOYSA-N
XLogP1.37
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162969270
5,7-dihydroxy-3-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 7897150
5,7-dihydroxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 40782074
(2R,3R,4R,5S,6R)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124934066
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163007241
7-ethoxy-5-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 99975686
3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 132526855

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one?
The IUPAC name of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one (CID 129060621) is 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one.
What is the SMILES notation for 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one?
The canonical SMILES for 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one is O=c1c(-c2ccccc2)coc2cc(OC3OC(CO)CC(O)C3O)cc(O)c12.
What is the InChIKey of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one?
The InChIKey is QQNLDIIBOPYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c22-9-13-7-16(24)20(26)21(29-13)28-12-6-15(23)18-17(8-12)27-10-14(19(18)25)11-4-2-1-3-5-11/h1-6,8,10,13,16,20-24,26H,7,9H2.
What are the key properties of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one?
7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one has a molecular weight of 400.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-phenylchromen-4-one is sourced from PubChem (CID 129060621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).